# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:11:21 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N-benzyl-N,N-diethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+](CC)(CC)Cc1ccccc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 BTM  BTM  N-benzyl-N,N-diethylethanaminium  ligand  36  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BTM
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 BTM  N    N  NT    1  -0.393   1.3049  -0.0063   0.0171
 BTM  C1   C  CH2   0  -0.434   0.2301  -0.0058  -1.0539
 BTM  C2   C  CH2   0  -0.337   1.1799   1.2043   0.9065
 BTM  C3   C  CH3   0  -0.712   1.4096   2.5379   0.2291
 BTM  C4   C  CH2   0  -0.337   1.1779  -1.2159   0.9077
 BTM  C5   C  CH3   0  -0.712   1.4070  -2.5506   0.2321
 BTM  C6   C  CH2   0  -0.341   2.6270  -0.0076  -0.7068
 BTM  C7   C  CH3   0  -0.703   3.8451  -0.0078   0.1898
 BTM  C8   C  CR6   0   0.099  -1.1862  -0.0070  -0.5543
 BTM  C9   C  CR16  0  -0.295  -1.8682   1.1912  -0.3459
 BTM  C10  C  CR16  0  -0.236  -3.1876   1.1910   0.0828
 BTM  C11  C  CR16  0  -0.256  -3.8489  -0.0102   0.2988
 BTM  C12  C  CR16  0  -0.236  -3.1883  -1.2097   0.0716
 BTM  C13  C  CR16  0  -0.296  -1.8689  -1.2066  -0.3570
 BTM  H1   H  HCH2  0   0.325   0.4179   0.8667  -1.6777
 BTM  H1A  H  HCH2  0   0.324   0.4186  -0.8780  -1.6779
 BTM  H2   H  HCH2  0   0.307   0.1853   1.1599   1.3480
 BTM  H2A  H  HCH2  0   0.305   1.8923   1.0714   1.7177
 BTM  H3   H  HCH3  0   0.254   0.7451   2.7193  -0.6133
 BTM  H3A  H  HCH3  0   0.280   1.2081   3.3113   0.9693
 BTM  H3B  H  HCH3  0   0.257   2.4360   2.6742  -0.1064
 BTM  H4   H  HCH2  0   0.306   1.8898  -1.0827   1.7194
 BTM  H4A  H  HCH2  0   0.306   0.1829  -1.1704   1.3478
 BTM  H5   H  HCH3  0   0.255   0.7423  -2.7334  -0.6097
 BTM  H5A  H  HCH3  0   0.257   2.4333  -2.6879  -0.1034
 BTM  H5B  H  HCH3  0   0.280   1.2056  -3.3226   0.9737
 BTM  H6   H  HCH2  0   0.307   2.6268  -0.8825  -1.3540
 BTM  H6A  H  HCH2  0   0.307   2.6277   0.8661  -1.3554
 BTM  H7   H  HCH3  0   0.278   4.7227  -0.0095  -0.4549
 BTM  H7A  H  HCH3  0   0.254   3.9115   0.8764   0.8214
 BTM  H7B  H  HCH3  0   0.255   3.9096  -0.8902   0.8241
 BTM  H9   H  HCR6  0   0.269  -1.3782   2.1388  -0.5333
 BTM  H10  H  HCR6  0   0.265  -3.6999   2.1308   0.2405
 BTM  H11  H  HCR6  0   0.266  -4.8790  -0.0113   0.6301
 BTM  H12  H  HCR6  0   0.265  -3.7011  -2.1506   0.2208
 BTM  H13  H  HCR6  0   0.270  -1.3788  -2.1526  -0.5515

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 BTM  N    C1   single    1.517  0.020  1.517
 BTM  N    C2   single    1.507  0.020  1.507
 BTM  N    C4   single    1.507  0.020  1.507
 BTM  N    C6   single    1.507  0.020  1.507
 BTM  C1   C8   single    1.502  0.020  1.502
 BTM  C2   C3   single    1.513  0.020  1.513
 BTM  C4   C5   single    1.513  0.020  1.513
 BTM  C6   C7   single    1.512  0.020  1.512
 BTM  C8   C9   aromatic  1.394  0.020  1.394
 BTM  C8   C13  aromatic  1.394  0.020  1.394
 BTM  C9   C10  aromatic  1.387  0.020  1.387
 BTM  C10  C11  aromatic  1.388  0.020  1.388
 BTM  C11  C12  aromatic  1.388  0.020  1.388
 BTM  C12  C13  aromatic  1.387  0.020  1.387
 BTM  C1   H1   single    0.970  0.020  1.090
 BTM  C1   H1A  single    0.970  0.020  1.090
 BTM  C2   H2   single    0.970  0.020  1.090
 BTM  C2   H2A  single    0.970  0.020  1.090
 BTM  C3   H3   single    0.970  0.020  1.090
 BTM  C3   H3A  single    0.970  0.020  1.090
 BTM  C3   H3B  single    0.970  0.020  1.090
 BTM  C4   H4   single    0.970  0.020  1.090
 BTM  C4   H4A  single    0.970  0.020  1.090
 BTM  C5   H5   single    0.970  0.020  1.090
 BTM  C5   H5A  single    0.970  0.020  1.090
 BTM  C5   H5B  single    0.970  0.020  1.090
 BTM  C6   H6   single    0.970  0.020  1.090
 BTM  C6   H6A  single    0.970  0.020  1.090
 BTM  C7   H7   single    0.970  0.020  1.090
 BTM  C7   H7A  single    0.970  0.020  1.090
 BTM  C7   H7B  single    0.970  0.020  1.090
 BTM  C9   H9   single    0.930  0.020  1.080
 BTM  C10  H10  single    0.930  0.020  1.080
 BTM  C11  H11  single    0.930  0.020  1.080
 BTM  C12  H12  single    0.930  0.020  1.080
 BTM  C13  H13  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 BTM  C6   N    C4   110.91  3.000
 BTM  C6   N    C2   110.91  3.000
 BTM  C4   N    C2   106.79  3.000
 BTM  C6   N    C1   106.39  3.000
 BTM  C4   N    C1   110.95  3.000
 BTM  C2   N    C1   110.95  3.000
 BTM  H1A  C1   H1   106.48  3.000
 BTM  H1A  C1   C8   110.69  3.000
 BTM  H1   C1   C8   110.72  3.000
 BTM  H1A  C1   N    106.36  3.000
 BTM  H1   C1   N    106.41  3.000
 BTM  C8   C1   N    115.67  3.000
 BTM  H2A  C2   H2   106.91  3.000
 BTM  H2A  C2   C3   110.00  3.000
 BTM  H2   C2   C3   110.85  3.000
 BTM  H2A  C2   N    106.72  3.000
 BTM  H2   C2   N    106.39  3.000
 BTM  C3   C2   N    115.53  3.000
 BTM  H3B  C3   H3A  107.16  3.000
 BTM  H3B  C3   H3   108.45  3.000
 BTM  H3A  C3   H3   107.15  3.000
 BTM  H3B  C3   C2   113.04  3.000
 BTM  H3A  C3   C2   107.06  3.000
 BTM  H3   C3   C2   113.62  3.000
 BTM  H4A  C4   H4   106.93  3.000
 BTM  H4A  C4   C5   110.83  3.000
 BTM  H4   C4   C5   110.00  3.000
 BTM  H4A  C4   N    106.39  3.000
 BTM  H4   C4   N    106.71  3.000
 BTM  C5   C4   N    115.55  3.000
 BTM  H5B  C5   H5A  107.15  3.000
 BTM  H5B  C5   H5   107.14  3.000
 BTM  H5A  C5   H5   108.44  3.000
 BTM  H5B  C5   C4   107.05  3.000
 BTM  H5A  C5   C4   113.05  3.000
 BTM  H5   C5   C4   113.64  3.000
 BTM  H6A  C6   H6   106.92  3.000
 BTM  H6A  C6   C7   110.66  3.000
 BTM  H6   C6   C7   110.65  3.000
 BTM  H6A  C6   N    106.62  3.000
 BTM  H6   C6   N    106.63  3.000
 BTM  C7   C6   N    114.94  3.000
 BTM  H7B  C7   H7A  108.46  3.000
 BTM  H7B  C7   H7   107.21  3.000
 BTM  H7A  C7   H7   107.20  3.000
 BTM  H7B  C7   C6   113.15  3.000
 BTM  H7A  C7   C6   113.14  3.000
 BTM  H7   C7   C6   107.35  3.000
 BTM  C13  C8   C9   118.60  3.000
 BTM  C13  C8   C1   120.63  3.000
 BTM  C9   C8   C1   120.69  3.000
 BTM  H9   C9   C10  118.94  3.000
 BTM  H9   C9   C8   120.31  3.000
 BTM  C10  C9   C8   120.75  3.000
 BTM  H10  C10  C11  120.23  3.000
 BTM  H10  C10  C9   119.69  3.000
 BTM  C11  C10  C9   120.09  3.000
 BTM  H11  C11  C12  120.15  3.000
 BTM  H11  C11  C10  120.14  3.000
 BTM  C12  C11  C10  119.71  3.000
 BTM  H12  C12  C13  119.69  3.000
 BTM  H12  C12  C11  120.22  3.000
 BTM  C13  C12  C11  120.08  3.000
 BTM  H13  C13  C12  118.95  3.000
 BTM  H13  C13  C8   120.30  3.000
 BTM  C12  C13  C8   120.75  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 BTM  CONST_01  C11  C10  C9   C8     0.00   0.0  0
 BTM  CONST_02  C11  C12  C13  C8     0.00   0.0  0
 BTM  CONST_03  C12  C13  C8   C9     0.00   0.0  0
 BTM  CONST_04  C12  C11  C10  C9     0.00   0.0  0
 BTM  CONST_05  C13  C8   C9   C10    0.00   0.0  0
 BTM  CONST_06  C13  C12  C11  C10    0.00   0.0  0
 BTM  CONST_07  C10  C9   C8   C1   180.00   0.0  0
 BTM  CONST_08  C12  C13  C8   C1   180.00   0.0  0
 BTM  CONST_09  H10  C10  C9   C8   180.00   0.0  0
 BTM  CONST_10  H12  C12  C13  C8   180.00   0.0  0
 BTM  CONST_11  H13  C13  C8   C9   180.00   0.0  0
 BTM  CONST_12  H11  C11  C10  C9   180.00   0.0  0
 BTM  CONST_13  H9   C9   C10  C11  180.00   0.0  0
 BTM  Var_01    C9   C8   C1   N     91.49  30.0  2
 BTM  Var_02    C8   C1   N    C2   -59.38  30.0  3
 BTM  Var_03    C3   C2   N    C1   -64.50  30.0  3
 BTM  Var_04    C5   C4   N    C1    64.57  30.0  3
 BTM  Var_05    C7   C6   N    C1   179.98  30.0  3
 BTM  Var_06    H3   C3   C2   N     57.43  30.0  3
 BTM  Var_07    H5   C5   C4   N    -57.53  30.0  3
 BTM  Var_08    H7   C7   C6   N    179.96  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BTM  plan-1  C1   0.020
 BTM  plan-1  C8   0.020
 BTM  plan-1  C9   0.020
 BTM  plan-1  C10  0.020
 BTM  plan-1  C11  0.020
 BTM  plan-1  C12  0.020
 BTM  plan-1  C13  0.020
 BTM  plan-1  H9   0.020
 BTM  plan-1  H10  0.020
 BTM  plan-1  H11  0.020
 BTM  plan-1  H12  0.020
 BTM  plan-1  H13  0.020

